[gpaw-users] Calculations in LCAO mode

[Ulrik Grønbjerg]

Dear GPAW users

I am doing calculations on some rather large metal-slabs using LCAO, and I
would like some advice in this regard.

I have been told that performance improves if ScaLAPACK is used for systems
with more than 50 atoms, which is the case here. I have therefore inserted
"parallel=dict(sl_default=(4,2,64))," in my GPAW-object. I then see the
following in my log-file:

Total number of cores used: 32
Parallelization over k-points: 4
Domain Decomposition: 2 x 1 x 4
Diagonalizer layout: BLACS 4 x 2 grid with 64 x 64 blocksize

Does this mean that I parallelize over both space and the diagonalization
operation? I think it might refer to different operations, but is this
true? If yes, could someone maybe explain it a bit or refer me to the
relevant documentation?

I would also like to know if it is possible to set "fprojectors=True"
inside the script or GPAW-object, or is must always be set at job
submission/execution?

I currently run GPAW version 0.8, but should I switch to version 0.9 to get
the best performance for LCAO calculations?

Best regards,
Ulrik Grønbjerg Andersen
DTU Physics
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